(4aR,7aS)-1-methanesulfonyl-4-[(trimethyl-1H-pyrazol-4-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 671958
• 分子式: C14H24N4O4S2
• 平均质量: 376.49476
• 单一同位素质量: 376.12389727
• SMILES: S1(=O)(=O)C[C@H]2N(S(=O)(=O)C)CCN([C@H]2C1)Cc1c(n(nc1C)C)C
• Canonical SMILES: Cc1nn(c(c1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C)C)C
• InChI: InChI=1S/C14H24N4O4S2/c1-10-12(11(2)16(3)15-10)7-17-5-6-18(23(4,19)20)14-9-24(21,22)8-13(14)17/h13-14H,5-9H2,1-4H3/t13-,14+/m0/s1
• InChIKey: HAIOURBGVSFYNU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methanesulfonyl-4-[(trimethyl-1H-pyrazol-4-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methanesulfonyl-4-[(trimethylpyrazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methylsulfonyl)-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0076978
• LogD (pH = 7.4): -1.9780138
• Log P: -1.9776222
• 摩尔折射率: 102.1098 cm^3
• 极化性: 36.830044 Å^3
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.45
• LOG S: -1.86
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 2